Compound Detail
CHEMBL323744
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CCC#CC[C@H](C)[C@H](O)C#CC1[C@H]2C/C(=C/COCC(=O)O)CC2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL323744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARUGKOZUKWAXDS-JRGCCMQMSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
374.5
MW (Da)
2.22
ALogP
4
HBA
3
HBD
87.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 9.89 | 9.5933 | 0.1 | 3 |
| Rattus norvegicus CHEMBL376 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 0.13 | nM | 9.89 | In vitro inhibition of thrombin (0.14 IU/mL)-induced platelet aggregation in hum... | 2419560 |
| Homo sapiens | IC50 | = | 0.2 | nM | 9.7 | In vitro inhibition of collagen (0.66 ug/mL)-induced platelet aggregation in hum... | 2419560 |
| Homo sapiens | IC50 | = | 0.64 | nM | 9.19 | In vitro inhibition of ADP (0.5 x 10E-9 M)-induced platelet aggregation in human... | 2419560 |
| Rattus norvegicus | IC50 | = | 3.2 | nM | 8.49 | In vitro inhibition of ADP (1.25 x 10E-6 M)-induced platelet aggregation in rat ... | 2419560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2419560 | 10.1021/jm00153a001 | Homo sapiens | 3 |
| 2419560 | 10.1021/jm00153a001 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine